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Title: Materials Data on Ti3P4NO18 by Materials Project

Abstract

(Ti3(P2O9)2)2N2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one ammonia molecule and one Ti3(P2O9)2 framework. In the Ti3(P2O9)2 framework, there are two inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–1.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are nine inequivalent O2- sites.more » In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti+3.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ti+3.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ti+3.67+ atom.« less

Publication Date:
Other Number(s):
mp-1193813
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ti3P4NO18; N-O-P-Ti
OSTI Identifier:
1685959
DOI:
https://doi.org/10.17188/1685959

Citation Formats

The Materials Project. Materials Data on Ti3P4NO18 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685959.
The Materials Project. Materials Data on Ti3P4NO18 by Materials Project. United States. doi:https://doi.org/10.17188/1685959
The Materials Project. 2019. "Materials Data on Ti3P4NO18 by Materials Project". United States. doi:https://doi.org/10.17188/1685959. https://www.osti.gov/servlets/purl/1685959. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1685959,
title = {Materials Data on Ti3P4NO18 by Materials Project},
author = {The Materials Project},
abstractNote = {(Ti3(P2O9)2)2N2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one ammonia molecule and one Ti3(P2O9)2 framework. In the Ti3(P2O9)2 framework, there are two inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–1.99 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–1.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti+3.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ti+3.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ti+3.67+ atom.},
doi = {10.17188/1685959},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}